NP-MRD: Showing NP-Card for 2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one (NP0003925)

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Record Information

Version

1.0

Created at

2020-12-09 01:28:09 UTC

Updated at

2021-07-15 16:47:45 UTC

NP-MRD ID

NP0003925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one

Provided By

NPAtlas

Description

3,11,12-Trihydroxy-1(10)-spirovetiven-2-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one is found in Phoma and Boeremia foveata. It was first documented in 1998 (PMID: 11711069). Based on a literature review a small amount of articles have been published on 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one (PMID: 11413487) (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

 43 44  0  0  0  0            999 V2000
   -1.9510   -2.0993   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.6710   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.2635   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    1.6739   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5721   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.0511    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722    2.7726    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.8033    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0460    0.2707    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.1721    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2372    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8965   -1.6286    0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3048   -0.4058   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7042    0.0397   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -1.0751   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1113   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.4611    1.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3438    0.7934    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.6012   -0.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3023   -2.3458   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8381   -0.3701    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.3585    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    1.1885    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -1.8292   -0.6710   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4517    1.6739   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5721   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.0511    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722    2.7726    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.8033    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0460    0.2707    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.1721    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2372    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.6286    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.4058   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7042    0.0397   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -1.0751   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1113   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.4611    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.7934    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.6012   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7488    0.2333    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.0956    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.7800    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.0889    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -2.4027   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.5994   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.8856    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3953   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.6333   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8381   -0.3701    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.3585    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    1.1885    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    1.3029    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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M  END


  Mrv1652306242117513D          

 43 44  0  0  0  0            999 V2000
   -1.9510   -2.0993   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.6710   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.2635   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    1.6739   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5721   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.0511    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722    2.7726    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.8033    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0460    0.2707    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.1721    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3048   -0.4058   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7042    0.0397   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -1.0751   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1113   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.4611    1.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3438    0.7934    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.6012   -0.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3023   -2.3458   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -2.3283   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   -1.8856    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7009   -0.6333   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8381   -0.3701    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6849    1.1885    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0358    1.1987   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C(=O)[C@@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3/t10-,11+,13+,14+,15-/m1/s1

> <INCHI_KEY>
DQOOWVDEQWNBKX-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.974907610347618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S,9S,10S)-2-[(2R)-1,2-dihydroxypropan-2-yl]-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8142995113333336

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944454843973652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072514653635686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715469912322124

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
73.011

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,9S,10S)-2-[(2R)-1,2-dihydroxypropan-2-yl]-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.9510   -2.0993   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.6710   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.2635   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    1.6739   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5721   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.0511    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722    2.7726    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.8033    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0460    0.2707    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.1721    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2372    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.6286    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.4058   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7042    0.0397   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -1.0751   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1113   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.4611    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.7934    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.6012   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -2.3458   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -2.3283   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -2.7950   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.0545   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.6899    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    3.4825    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.0601    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.6950    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.9975    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.2333    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.0956    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.7800    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.0889    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -2.4027   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.5994   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.8856    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3953   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.6333   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.8327   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3701    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.3585    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    1.1885    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    1.3029    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    1.1987   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 13 19  1  0
 10  2  1  6
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  6 24  1  6
  7 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.951  -2.099  -1.010  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.829  -0.671  -0.620  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.547   0.264  -1.249  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.452   1.674  -0.893  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.777   2.572  -1.708  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.956   2.051   0.472  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.972   2.773   1.093  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.717   0.803   1.303  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.046   0.271   1.742  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.939  -0.172   0.455  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.266  -1.237   1.249  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.897  -1.629   0.345  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.305  -0.406  -0.408  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.704   0.040  -0.145  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.683  -1.075  -0.542  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.006   1.111  -0.982  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.979   0.461   1.267  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.344   0.793   1.336  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.246   0.601  -0.113  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.302  -2.346  -1.884  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.996  -2.328  -1.375  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.803  -2.795  -0.159  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.209  -0.055  -2.041  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.052   2.690   0.411  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.248   3.482   0.474  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.078   1.060   2.171  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.959  -0.695   2.285  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.466   0.998   2.475  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.749   0.233   0.902  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.888  -2.096   1.518  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.106  -0.780   2.192  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.721  -2.089   0.923  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.554  -2.403  -0.367  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.252  -0.599  -1.522  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.629  -1.886   0.195  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.394  -1.395  -1.551  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.701  -0.633  -0.567  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.225   0.833  -1.893  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.838  -0.370   1.988  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.408   1.359   1.500  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.685   1.188   0.515  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.562   1.303   0.662  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.036   1.199  -1.003  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   24                                             
CONECT    7    6   25                                                       
CONECT    8    6    9   10   26                                             
CONECT    9    8   27   28   29                                             
CONECT   10    8   11    2   19                                             
CONECT   11   10   12   30   31                                             
CONECT   12   11   13   32   33                                             
CONECT   13   12   14   19   34                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   35   36   37                                             
CONECT   16   14   38                                                       
CONECT   17   14   18   39   40                                             
CONECT   18   17   41                                                       
CONECT   19   13   10   42   43                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
   -1.9510   -2.0993   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.6710   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.2635   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    1.6739   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5721   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.0511    0.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9722    2.7726    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.8033    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0460    0.2707    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.1721    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2372    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.6286    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.4058   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7042    0.0397   -0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -1.0751   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.1113   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.4611    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.7934    1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.6012   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -2.3458   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -2.3283   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -2.7950   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.0545   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.6899    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    3.4825    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.0601    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.6950    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.9975    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.2333    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.0956    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.7800    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.0889    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -2.4027   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.5994   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.8856    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3953   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.6333   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.8327   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3701    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.3585    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    1.1885    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    1.3029    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    1.1987   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 13 19  1  0
 10  2  1  6
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  6 24  1  6
  7 25  1  0
  8 26  1  1
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₄

Average Mass

268.3487 Da

Monoisotopic Mass

268.16746 Da

IUPAC Name

(2S,5S,9S,10S)-2-[(2R)-1,2-dihydroxypropan-2-yl]-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

(2S,5S,9S,10S)-2-[(2R)-1,2-dihydroxypropan-2-yl]-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

Not Available

SMILES

CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO

InChI Identifier

InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3

InChI Key

DQOOWVDEQWNBKX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma	NPAtlas	11711069
Phoma exigua var. foveata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.79	ALOGPS
logP	0.81	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.01 m³·mol⁻¹	ChemAxon
Polarizability	28.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003849

HMDB ID

HMDB0038154

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017382

KNApSAcK ID

Not Available

Chemspider ID

470200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

539964

PDB ID

Not Available

ChEBI ID

168108

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Engstrom K: Post-infectional metabolites from infected potato tubers. Phytochemistry. 1998 Nov 20;49(6):1585-1587. doi: 10.1016/s0031-9422(98)00301-x. [PubMed:11711069 ]

Showing NP-Card for 2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one (NP0003925)

MOL for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

3D MOL for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

3D SDF for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

3D-SDF for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

PDB for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

3D PDB for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

SMILES for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

INCHI for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

Structure for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)

3D Structure for NP0003925 (2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-9-hydroxyspiro<4,5>dec-6-en-8-one)